6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide

C26H25N3O3 — CID 69460584

IUPAC6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H25N3O3/c1-3-32-24-13-20-15-29(25(27)21(20)14-22(24)26(31)28-2)16-23(30)19-11-7-10-18(12-19)17-8-5-4-6-9-17/h4-14,27H,3,15-16H2,1-2H3,(H,28,31)/b27-25-
InChIKeyXOVZCDAVJMUIOJ-RFBIWTDZSA-N
MW427.50 g/mol
LogP4.14
Rot. Bonds7

About 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide

6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide (PubChem CID 69460584) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide
PubChem CID69460584
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C26H25N3O3/c1-3-32-24-13-20-15-29(25(27)21(20)14-22(24)26(31)28-2)16-23(30)19-11-7-10-18(12-19)17-8-5-4-6-9-17/h4-14,27H,3,15-16H2,1-2H3,(H,28,31)/b27-25-
InChIKeyXOVZCDAVJMUIOJ-RFBIWTDZSA-N
XLogP4.14
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-tert-butylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67136752
6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-1H-isoindole-5-carboxamide
CID 69458584
6-ethoxy-3-imino-2-[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67138695
2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 58910000
2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67137259
2-[2-[3-tert-butyl-4-(propylcarbamoyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 150073407
[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenyl] N,N-dimethylcarbamate
CID 67139590
6-[2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]pyridine-3-carboxylic acid
CID 67136713
2-[5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-1,3,3-trimethyl-2H-indol-2-yl]acetic acid;hydrobromide
CID 69460336
2-[2-(3-tert-butyl-5-chloro-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 87842972
2-[2-[4-(3-amino-3-oxopropoxy)-3-tert-butylphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67136951
2-[N-acetyl-2-tert-butyl-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]anilino]acetic acid;hydrochloride
CID 67138172

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide?
The IUPAC name of 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide (CID 69460584) is 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide.
What is the SMILES notation for 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide?
The canonical SMILES for 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide?
The InChIKey is XOVZCDAVJMUIOJ-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-3-32-24-13-20-15-29(25(27)21(20)14-22(24)26(31)28-2)16-23(30)19-11-7-10-18(12-19)17-8-5-4-6-9-17/h4-14,27H,3,15-16H2,1-2H3,(H,28,31)/b27-25-.
What are the key properties of 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide?
6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-imino-N-methyl-2-[2-oxo-2-(3-phenylphenyl)ethyl]-1H-isoindole-5-carboxamide is sourced from PubChem (CID 69460584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).